ISDA: 14CU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WWD

IUPAC Name: 5,5'-(naphthalene-2,6-diyldisulfonyl)di(benzene-1,2,3-triol)

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)c1ccc2cc(S(=O)(=O)c3ccccc3)ccc2c1

InChI: InChI=1S/C22H16O4S2/c23-27(24,19-7-3-1-4-8-19)21-13-11-18-16-22(14-12-17(18)15-21)28(25,26)20-9-5-2-6-10-20/h1-16H

InChI Key: QHTQHHRUHYTTJL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H16 O10 S2

Molecular weight: 504.486

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 6

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5,5'-(naphthalene-2,6-diyldisulfonyl)di(benzene-1,2,3-triol)
OpenEye OEToolkits	2.0.7	5-[6-[3,4,5-tris(oxidanyl)phenyl]sulfonylnaphthalen-2-yl]sulfonylbenzene-1,2,3-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(cc(O)c1O)S(=O)(=O)c1cc2ccc(cc2cc1)S(=O)(=O)c1cc(O)c(O)c(O)c1
InChI	InChI	1.06	InChI=1S/C22H16O10S2/c23-17-7-15(8-18(24)21(17)27)33(29,30)13-3-1-11-5-14(4-2-12(11)6-13)34(31,32)16-9-19(25)22(28)20(26)10-16/h1-10,23-28H
InChIKey	InChI	1.06	LZDBRRVHERIZAW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc(O)c1O)[S](=O)(=O)c2ccc3cc(ccc3c2)[S](=O)(=O)c4cc(O)c(O)c(O)c4
SMILES	CACTVS	3.385	Oc1cc(cc(O)c1O)[S](=O)(=O)c2ccc3cc(ccc3c2)[S](=O)(=O)c4cc(O)c(O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc2c1cc(cc2)S(=O)(=O)c3cc(c(c(c3)O)O)O)S(=O)(=O)c4cc(c(c(c4)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc2c1cc(cc2)S(=O)(=O)c3cc(c(c(c3)O)O)O)S(=O)(=O)c4cc(c(c(c4)O)O)O